3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid

C26H29F3O3S — CID 11271540

IUPAC3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid
SMILESCCCCC(CCOc1ccc(CCC(=O)O)cc1)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C26H29F3O3S/c1-3-4-5-19(14-15-32-21-10-6-18(7-11-21)8-13-24(30)31)25-17(2)22-12-9-20(26(27,28)29)16-23(22)33-25/h6-7,9-12,16,19H,3-5,8,13-15H2,1-2H3,(H,30,31)
InChIKeyIRZOSBKFGJKJDZ-UHFFFAOYSA-N
MW478.58 g/mol
LogP7.99
Rot. Bonds11

About 3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid

3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid (PubChem CID 11271540) has the molecular formula C26H29F3O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid
PubChem CID11271540
Molecular FormulaC26H29F3O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid
SMILESCCCCC(CCOc1ccc(CCC(=O)O)cc1)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C26H29F3O3S/c1-3-4-5-19(14-15-32-21-10-6-18(7-11-21)8-13-24(30)31)25-17(2)22-12-9-20(26(27,28)29)16-23(22)33-25/h6-7,9-12,16,19H,3-5,8,13-15H2,1-2H3,(H,30,31)
InChIKeyIRZOSBKFGJKJDZ-UHFFFAOYSA-N
XLogP7.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Butoxyphenyl)-3-(thiophen-2-yl)propanoic acid
CID 16737695
(E)-3-[4-(3,5-Diisopropyl-2-propoxy-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10137940
(E)-3-{4-[3,5-Di-tert-butyl-2-(2,2-difluoro-ethoxy)-phenyl]-benzo[b]thiophen-2-yl}-but-2-enoic acid
CID 10206438
(E)-3-{4-[3,5-Di-tert-butyl-2-(3,3-difluoro-propoxy)-phenyl]-benzo[b]thiophen-2-yl}-but-2-enoic acid
CID 10207221
(E)-3-{4-[3,5-Di-tert-butyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-benzo[b]thiophen-2-yl}-but-2-enoic acid
CID 10207439
(E)-3-[7-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10273806
(E)-3-[4-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10273807
3-(4-[[3-(4-Ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 85472863
Ethyl 3-methyl-6-phenoxy-1-benzothiophene-2-carboxylate
CID 132022548
3-[5-[[3-(2-Fluoro-5-methoxyphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid
CID 137632053
(2R)-2-[4-[4-[2-[(4-methoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
CID 9959737
(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
CID 10553616

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid (CID 11271540) is 3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid is CCCCC(CCOc1ccc(CCC(=O)O)cc1)c1sc2cc(C(F)(F)F)ccc2c1C.
What is the InChIKey of 3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid?
The InChIKey is IRZOSBKFGJKJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O3S/c1-3-4-5-19(14-15-32-21-10-6-18(7-11-21)8-13-24(30)31)25-17(2)22-12-9-20(26(27,28)29)16-23(22)33-25/h6-7,9-12,16,19H,3-5,8,13-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid?
3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid has a molecular weight of 478.58 g/mol, XLogP of 7.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]propanoic acid is sourced from PubChem (CID 11271540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).